N-ethyl-5-({4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}methyl)pyrimidin-2-amine

• ChemBase ID: 638420
• Molecular Formular: C22H32FN5
• Molecular Mass: 385.5213832
• Monoisotopic Mass: 385.26417427
• SMILES: N1(C(CN(Cc2cnc(nc2)NCC)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H32FN5/c1-4-24-22-25-12-19(13-26-22)14-27-10-5-11-28(21(16-27)17(2)3)15-18-6-8-20(23)9-7-18/h6-9,12-13,17,21H,4-5,10-11,14-16H2,1-3H3,(H,24,25,26)
• InChIKey: AANNFZLNEWBEDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-({4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}methyl)pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-({4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}methyl)pyrimidin-2-amine
• Synonyms: N-ethyl-5-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.007002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15018612
• LogD (pH = 7.4): 1.7481847
• Log P: 3.577829
• Molar Refractivity: 115.3123 cm^3
• Polarizability: 43.338997 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -3.65
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 7